N-(2-carbamimidoyl-1,2,3,4-tetrahydroisoquinolin-6-yl)naphthalene-1-carboxamide

ID: ALA5285196

Chembl Id: CHEMBL5285196

Max Phase: Preclinical

Molecular Formula: C21H20N4O

Molecular Weight: 344.42

Names and Identifiers

Canonical SMILES:  N=C(N)N1CCc2cc(NC(=O)c3cccc4ccccc34)ccc2C1

Standard InChI:  InChI=1S/C21H20N4O/c22-21(23)25-11-10-15-12-17(9-8-16(15)13-25)24-20(26)19-7-3-5-14-4-1-2-6-18(14)19/h1-9,12H,10-11,13H2,(H3,22,23)(H,24,26)

Standard InChI Key:  VJBADQINEGLICN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285196

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 344.42

Molecular Weight (Monoisotopic): 344.1637

AlogP: 3.34

#Rotatable Bonds: 2

Polar Surface Area: 82.21

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.94

CX LogP: 3.15

CX LogD: 0.74

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.24

References

1. Peiffer AL, Garlick JM, Wu Y, Wotring JW, Arora S, Harmata AS, Bochar DA, Stephenson CJ, Soellner MB, Sexton JZ, Brooks CL, Mapp AK..  (2023)  TMPRSS2 Inhibitor Discovery Facilitated through an In Silico and Biochemical Screening Platform.,  14  (6): [PMID:37284689] [10.1021/acsmedchemlett.3c00035]

Source

Source(1):

• Scientific Literature